Materials Data on La2H5 by Materials Project
La2H5 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a distorted body-centered cubic geometry to eleven H1- atoms. There are a spread of La–H bond distances ranging from 2.40–2.79 Å. In the second La+2.50+ site, La+2.50+ is bonded in a distorted body-centered cubic geometry to eleven H1- atoms. There are a spread of La–H bond distances ranging from 2.39–2.85 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four La+2.50+ atoms to form HLa4 tetrahedra that share corners with six equivalent HLa6 octahedra, corners with sixteen equivalent HLa4 tetrahedra, edges with six equivalent HLa4 tetrahedra, and faces with two equivalent HLa6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the second H1- site, H1- is bonded to six La+2.50+ atoms to form HLa6 octahedra that share corners with four equivalent HLa6 octahedra, corners with twenty-four equivalent HLa4 tetrahedra, edges with four equivalent HLa6 octahedra, and faces with eight equivalent HLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–4°.